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Information card for entry 4505174
Preview
| Coordinates | 4505174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 N4 O6 |
|---|---|
| Calculated formula | C13 H12 N4 O6 |
| SMILES | c1(cccc(c1)NC(=O)Nc1cc(ccc1)N(=O)=O)N(=O)=O.O |
| Title of publication | Groth's Original Concomitant Polymorphs Revisited |
| Authors of publication | Rafilovich, Michal; Bernstein, Joel; Harris, Robin K.; Apperley, David C.; Karamertzanis, Panagiotis G.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2197 |
| a | 24.744 ± 0.005 Å |
| b | 7.3803 ± 0.0015 Å |
| c | 3.736 ± 0.0007 Å |
| α | 90° |
| β | 96.39 ± 0.004° |
| γ | 90° |
| Cell volume | 678 ± 0.2 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179586 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51. |
4505174.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505174.cif |
| 50197 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505174 via cif-deposit CGI script. |
4505174.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.